[3,5-bis(trifluoromethyl)phenyl]-[4-(2-iodopropanoyloxy)phenyl]-phenylsulfanium;[4-[2-(2,2-dimethylpropanoyloxy)acetyl]oxyphenyl]-diphenylsulfanium;[4-[4-(2-iodopropanoyloxy)butanoyloxy]phenyl]-diphenylsulfanium;[4-[5-(2-iodopropanoyloxy)pentanoyloxy]phenyl]-diphenylsulfanium;[4-[3-(2-iodopropanoyloxy)propanoyloxy]phenyl]-diphenylsulfanium

C123H113F6I4O18S5+5 — CID 161151895

IUPAC[3,5-bis(trifluoromethyl)phenyl]-[4-(2-iodopropanoyloxy)phenyl]-phenylsulfanium;[4-[2-(2,2-dimethylpropanoyloxy)acetyl]oxyphenyl]-diphenylsulfanium;[4-[4-(2-iodopropanoyloxy)butanoyloxy]phenyl]-diphenylsulfanium;[4-[5-(2-iodopropanoyloxy)pentanoyloxy]phenyl]-diphenylsulfanium;[4-[3-(2-iodopropanoyloxy)propanoyloxy]phenyl]-diphenylsulfanium
SMILESCC(C)(C)C(=O)OCC(=O)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.CC(I)C(=O)OCCC(=O)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.CC(I)C(=O)OCCCC(=O)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.CC(I)C(=O)OCCCCC(=O)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.CC(I)C(=O)Oc1ccc([S+](c2ccccc2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1
InChIInChI=1S/C26H26IO4S.C25H24IO4S.C25H25O4S.C24H22IO4S.C23H16F6IO2S/c1-20(27)26(29)30-19-9-8-14-25(28)31-21-15-17-24(18-16-21)32(22-10-4-2-5-11-22)23-12-6-3-7-13-23;1-19(26)25(28)29-18-8-13-24(27)30-20-14-16-23(17-15-20)31(21-9-4-2-5-10-21)22-11-6-3-7-12-22;1-25(2,3)24(27)28-18-23(26)29-19-14-16-22(17-15-19)30(20-10-6-4-7-11-20)21-12-8-5-9-13-21;1-18(25)24(27)28-17-16-23(26)29-19-12-14-22(15-13-19)30(20-8-4-2-5-9-20)21-10-6-3-7-11-21;1-14(30)21(31)32-17-7-9-19(10-8-17)33(18-5-3-2-4-6-18)20-12-15(22(24,25)26)11-16(13-20)23(27,28)29/h2-7,10-13,15-18,20H,8-9,14,19H2,1H3;2-7,9-12,14-17,19H,8,13,18H2,1H3;4-17H,18H2,1-3H3;2-15,18H,16-17H2,1H3;2-14H,1H3/q5*+1
InChIKeyUOUDWLKCBSZMAB-UHFFFAOYSA-N
MW2661.18 g/mol
LogP30.33
Rot. Bonds38

About [3,5-bis(trifluoromethyl)phenyl]-[4-(2-iodopropanoyloxy)phenyl]-phenylsulfanium;[4-[2-(2,2-dimethylpropanoyloxy)acetyl]oxyphenyl]-diphenylsulfanium;[4-[4-(2-iodopropanoyloxy)butanoyloxy]phenyl]-diphenylsulfanium;[4-[5-(2-iodopropanoyloxy)pentanoyloxy]phenyl]-diphenylsulfanium;[4-[3-(2-iodopropanoyloxy)propanoyloxy]phenyl]-diphenylsulfanium

[3,5-bis(trifluoromethyl)phenyl]-[4-(2-iodopropanoyloxy)phenyl]-phenylsulfanium;[4-[2-(2,2-dimethylpropanoyloxy)acetyl]oxyphenyl]-diphenylsulfanium;[4-[4-(2-iodopropanoyloxy)butanoyloxy]phenyl]-diphenylsulfanium;[4-[5-(2-iodopropanoyloxy)pentanoyloxy]phenyl]-diphenylsulfanium;[4-[3-(2-iodopropanoyloxy)propanoyloxy]phenyl]-diphenylsulfanium (PubChem CID 161151895) has the molecular formula C123H113F6I4O18S5+5 and a molecular weight of 2661.18 g/mol. Its IUPAC name is [3,5-bis(trifluoromethyl)phenyl]-[4-(2-iodopropanoyloxy)phenyl]-phenylsulfanium;[4-[2-(2,2-dimethylpropanoyloxy)acetyl]oxyphenyl]-diphenylsulfanium;[4-[4-(2-iodopropanoyloxy)butanoyloxy]phenyl]-diphenylsulfanium;[4-[5-(2-iodopropanoyloxy)pentanoyloxy]phenyl]-diphenylsulfanium;[4-[3-(2-iodopropanoyloxy)propanoyloxy]phenyl]-diphenylsulfanium.

Molecular Properties

Compound Name[3,5-bis(trifluoromethyl)phenyl]-[4-(2-iodopropanoyloxy)phenyl]-phenylsulfanium;[4-[2-(2,2-dimethylpropanoyloxy)acetyl]oxyphenyl]-diphenylsulfanium;[4-[4-(2-iodopropanoyloxy)butanoyloxy]phenyl]-diphenylsulfanium;[4-[5-(2-iodopropanoyloxy)pentanoyloxy]phenyl]-diphenylsulfanium;[4-[3-(2-iodopropanoyloxy)propanoyloxy]phenyl]-diphenylsulfanium
PubChem CID161151895
Molecular FormulaC123H113F6I4O18S5+5
Molecular Weight2661.18 g/mol
Exact Mass2659.26
IUPAC Name[3,5-bis(trifluoromethyl)phenyl]-[4-(2-iodopropanoyloxy)phenyl]-phenylsulfanium;[4-[2-(2,2-dimethylpropanoyloxy)acetyl]oxyphenyl]-diphenylsulfanium;[4-[4-(2-iodopropanoyloxy)butanoyloxy]phenyl]-diphenylsulfanium;[4-[5-(2-iodopropanoyloxy)pentanoyloxy]phenyl]-diphenylsulfanium;[4-[3-(2-iodopropanoyloxy)propanoyloxy]phenyl]-diphenylsulfanium
SMILESCC(C)(C)C(=O)OCC(=O)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.CC(I)C(=O)OCCC(=O)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.CC(I)C(=O)OCCCC(=O)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.CC(I)C(=O)OCCCCC(=O)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.CC(I)C(=O)Oc1ccc([S+](c2ccccc2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1
InChIInChI=1S/C26H26IO4S.C25H24IO4S.C25H25O4S.C24H22IO4S.C23H16F6IO2S/c1-20(27)26(29)30-19-9-8-14-25(28)31-21-15-17-24(18-16-21)32(22-10-4-2-5-11-22)23-12-6-3-7-13-23;1-19(26)25(28)29-18-8-13-24(27)30-20-14-16-23(17-15-20)31(21-9-4-2-5-10-21)22-11-6-3-7-12-22;1-25(2,3)24(27)28-18-23(26)29-19-14-16-22(17-15-19)30(20-10-6-4-7-11-20)21-12-8-5-9-13-21;1-18(25)24(27)28-17-16-23(26)29-19-12-14-22(15-13-19)30(20-8-4-2-5-9-20)21-10-6-3-7-11-21;1-14(30)21(31)32-17-7-9-19(10-8-17)33(18-5-3-2-4-6-18)20-12-15(22(24,25)26)11-16(13-20)23(27,28)29/h2-7,10-13,15-18,20H,8-9,14,19H2,1H3;2-7,9-12,14-17,19H,8,13,18H2,1H3;4-17H,18H2,1-3H3;2-15,18H,16-17H2,1H3;2-14H,1H3/q5*+1
InChIKeyUOUDWLKCBSZMAB-UHFFFAOYSA-N
XLogP30.33
TPSA236.70 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds38
Heavy Atoms156
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002661.18
LogP ≤ 530.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze [3,5-bis(trifluoromethyl)phenyl]-[4-(2-iodopropanoyloxy)phenyl]-phenylsulfanium;[4-[2-(2,2-dimethylpropanoyloxy)acetyl]oxyphenyl]-diphenylsulfanium;[4-[4-(2-iodopropanoyloxy)butanoyloxy]phenyl]-diphenylsulfanium;[4-[5-(2-iodopropanoyloxy)pentanoyloxy]phenyl]-diphenylsulfanium;[4-[3-(2-iodopropanoyloxy)propanoyloxy]phenyl]-diphenylsulfanium with MolForge

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Related Compounds

[4-(2-Acetyloxyacetyl)oxy-3,5-dimethylphenyl]-diphenylsulfanium;(4-ethoxy-3,5-dimethylphenyl)-diphenylsulfanium;[4-(4,4,6,6,7,7,7-heptafluoroheptoxy)-3,5-dimethylphenyl]-diphenylsulfanium;[4-(2-methoxy-2-oxoethoxy)-3,5-dimethylphenyl]-diphenylsulfanium;molecular fluorine
CID 157809692
[3,5-Bis(trifluoromethyl)phenyl]-[4-(2-bromopropanoyloxy)phenyl]-phenylsulfanium;[4-[2-(2-bromo-2-methylpropanoyl)oxyacetyl]oxyphenyl]-diphenylsulfanium;[4-(2-bromopropanoyloxy)phenyl]-(3,5-difluorophenyl)-phenylsulfanium;[4-(2-bromopropanoyloxy)phenyl]-phenyl-[3-(trifluoromethyl)phenyl]sulfanium;[4-[3-(2-bromopropanoyloxy)propanoyloxy]phenyl]-diphenylsulfanium
CID 157879917
[3,5-Dimethyl-4-[2-oxo-2-(3,3,3-trifluoropropoxy)ethoxy]phenyl]-diphenylsulfanium;(3,5-dimethyl-4-propanoyloxyphenyl)-diphenylsulfanium;(4-ethoxy-3,5-dimethylphenyl)-diphenylsulfanium;[4-(4,4,6,6,7,7,7-heptafluoroheptoxy)-3,5-dimethylphenyl]-diphenylsulfanium;[4-(2-methoxy-2-oxoethoxy)-3,5-dimethylphenyl]-diphenylsulfanium
CID 157974516
[4-(2-Acetyloxyacetyl)oxy-3,5-dimethylphenyl]-diphenylsulfanium;(3,5-dimethyl-4-propanoyloxyphenyl)-diphenylsulfanium;(3,5-dimethyl-4-propoxyphenyl)-diphenylsulfanium;[4-(4,4,6,6,7,7,7-heptafluoroheptoxy)-3,5-dimethylphenyl]-diphenylsulfanium;[4-(2-methoxy-2-oxoethoxy)-3,5-dimethylphenyl]-diphenylsulfanium
CID 158396975
[4-(2-Acetyloxyacetyl)oxy-3,5-dimethylphenyl]-diphenylsulfanium;(3,5-dimethyl-4-propanoyloxyphenyl)-diphenylsulfanium;(4-ethoxy-3,5-dimethylphenyl)-diphenylsulfanium;[4-(4,4,6,6,7,7,7-heptafluoroheptoxy)-3,5-dimethylphenyl]-diphenylsulfanium;[4-(2-methoxy-2-oxoethoxy)-3,5-dimethylphenyl]-diphenylsulfanium
CID 158524003
3-[4-Bis[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfoniophenoxy]-1,1,1,2-tetrafluoropropane-2-sulfonate;3-(4-diphenylsulfonio-2,6-dimethylphenoxy)-1,1,1,2-tetrafluoropropane-2-sulfonate;3-[2-(4-diphenylsulfoniophenoxy)acetyl]oxy-1,1,1,2-tetrafluoropropane-2-sulfonate;3-[2-(4-diphenylsulfoniophenoxy)acetyl]oxy-1,1,2-trifluoropropane-2-sulfonate;3-[4-(4-diphenylsulfoniophenoxy)butanoyloxy]-1,1,2-trifluoropropane-2-sulfonate;1,1,1,2-tetrafluoro-3-[4-[[4-[(2-methylpropan-2-yl)oxy]phenyl]-phenylsulfonio]phenoxy]propane-2-sulfonate
CID 158735871
[3,5-Bis(trifluoromethyl)phenyl]-[4-(2-iodopropanoyloxy)phenyl]-phenylsulfanium;(3,5-difluorophenyl)-[4-(2-iodopropanoyloxy)phenyl]-phenylsulfanium;[4-[2-(2,2-dimethylpropanoyloxy)acetyl]oxyphenyl]-diphenylsulfanium;[4-[2-hydroxy-3-(2-iodo-2-methylpropanoyl)oxypropoxy]phenyl]-diphenylsulfanium;[4-[2-(2-iodo-2-methylpropanoyl)oxybenzoyl]oxyphenyl]-diphenylsulfanium;[4-[4-(2-iodopropanoyloxy)butanoyloxy]phenyl]-diphenylsulfanium;[4-[2-(2-iodopropanoyloxy)cyclohexanecarbonyl]oxyphenyl]-diphenylsulfanium;[4-[6-(2-iodopropanoyloxy)hexanoyloxy]phenyl]-diphenylsulfanium;[4-[5-(2-iodopropanoyloxy)pentanoyloxy]phenyl]-diphenylsulfanium;[4-[3-(2-iodopropanoyloxy)propanoyloxy]phenyl]-diphenylsulfanium
CID 159205279
[3,5-Dimethyl-4-[2-oxo-2-(3,3,3-trifluoropropoxy)ethoxy]phenyl]-diphenylsulfanium;(3,5-dimethyl-4-propanoyloxyphenyl)-diphenylsulfanium;(4-ethoxy-3,5-dimethylphenyl)-diphenylsulfanium;[4-(2-methoxy-2-oxoethoxy)-3,5-dimethylphenyl]-diphenylsulfanium
CID 159248776
[4-(Adamantane-1-carbonyloxy)-3,5-dimethylphenyl]-diphenylsulfanium;[3,5-dimethyl-4-[2-oxo-2-(3,3,3-trifluoropropoxy)ethoxy]phenyl]-diphenylsulfanium;(3,5-dimethyl-4-propanoyloxyphenyl)-diphenylsulfanium;(4-ethoxy-3,5-dimethylphenyl)-diphenylsulfanium
CID 160016429
(3,5-Dimethyl-4-propanoyloxyphenyl)-diphenylsulfanium;(4-ethoxy-3,5-dimethylphenyl)-diphenylsulfanium;[4-(4,4,6,6,7,7,7-heptafluoroheptoxy)-3,5-dimethylphenyl]-diphenylsulfanium;[4-(2-methoxy-2-oxoethoxy)-3,5-dimethylphenyl]-diphenylsulfanium
CID 160070151
[4-(2-Acetyloxyacetyl)oxy-3,5-dimethylphenyl]-diphenylsulfanium;(4-ethoxy-3,5-dimethylphenyl)-diphenylsulfanium;[4-(4,4,6,6,7,7,7-heptafluoroheptoxy)-3,5-dimethylphenyl]-diphenylsulfanium;[4-(2-methoxy-2-oxoethoxy)-3,5-dimethylphenyl]-diphenylsulfanium
CID 160458520
(3,5-Dimethyl-4-propanoyloxyphenyl)-diphenylsulfanium;(4-ethoxy-3,5-dimethylphenyl)-diphenylsulfanium;[4-(4,4,6,6,7,7,7-heptafluoroheptoxy)-3,5-dimethylphenyl]-diphenylsulfanium;methane;[4-(2-methoxy-2-oxoethoxy)-3,5-dimethylphenyl]-diphenylsulfanium
CID 160746085

Frequently Asked Questions

What is the IUPAC name of [3,5-bis(trifluoromethyl)phenyl]-[4-(2-iodopropanoyloxy)phenyl]-phenylsulfanium;[4-[2-(2,2-dimethylpropanoyloxy)acetyl]oxyphenyl]-diphenylsulfanium;[4-[4-(2-iodopropanoyloxy)butanoyloxy]phenyl]-diphenylsulfanium;[4-[5-(2-iodopropanoyloxy)pentanoyloxy]phenyl]-diphenylsulfanium;[4-[3-(2-iodopropanoyloxy)propanoyloxy]phenyl]-diphenylsulfanium?
The IUPAC name of [3,5-bis(trifluoromethyl)phenyl]-[4-(2-iodopropanoyloxy)phenyl]-phenylsulfanium;[4-[2-(2,2-dimethylpropanoyloxy)acetyl]oxyphenyl]-diphenylsulfanium;[4-[4-(2-iodopropanoyloxy)butanoyloxy]phenyl]-diphenylsulfanium;[4-[5-(2-iodopropanoyloxy)pentanoyloxy]phenyl]-diphenylsulfanium;[4-[3-(2-iodopropanoyloxy)propanoyloxy]phenyl]-diphenylsulfanium (CID 161151895) is [3,5-bis(trifluoromethyl)phenyl]-[4-(2-iodopropanoyloxy)phenyl]-phenylsulfanium;[4-[2-(2,2-dimethylpropanoyloxy)acetyl]oxyphenyl]-diphenylsulfanium;[4-[4-(2-iodopropanoyloxy)butanoyloxy]phenyl]-diphenylsulfanium;[4-[5-(2-iodopropanoyloxy)pentanoyloxy]phenyl]-diphenylsulfanium;[4-[3-(2-iodopropanoyloxy)propanoyloxy]phenyl]-diphenylsulfanium.
What is the SMILES notation for [3,5-bis(trifluoromethyl)phenyl]-[4-(2-iodopropanoyloxy)phenyl]-phenylsulfanium;[4-[2-(2,2-dimethylpropanoyloxy)acetyl]oxyphenyl]-diphenylsulfanium;[4-[4-(2-iodopropanoyloxy)butanoyloxy]phenyl]-diphenylsulfanium;[4-[5-(2-iodopropanoyloxy)pentanoyloxy]phenyl]-diphenylsulfanium;[4-[3-(2-iodopropanoyloxy)propanoyloxy]phenyl]-diphenylsulfanium?
The canonical SMILES for [3,5-bis(trifluoromethyl)phenyl]-[4-(2-iodopropanoyloxy)phenyl]-phenylsulfanium;[4-[2-(2,2-dimethylpropanoyloxy)acetyl]oxyphenyl]-diphenylsulfanium;[4-[4-(2-iodopropanoyloxy)butanoyloxy]phenyl]-diphenylsulfanium;[4-[5-(2-iodopropanoyloxy)pentanoyloxy]phenyl]-diphenylsulfanium;[4-[3-(2-iodopropanoyloxy)propanoyloxy]phenyl]-diphenylsulfanium is CC(C)(C)C(=O)OCC(=O)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.CC(I)C(=O)OCCC(=O)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.CC(I)C(=O)OCCCC(=O)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.CC(I)C(=O)OCCCCC(=O)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.CC(I)C(=O)Oc1ccc([S+](c2ccccc2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1.
What is the InChIKey of [3,5-bis(trifluoromethyl)phenyl]-[4-(2-iodopropanoyloxy)phenyl]-phenylsulfanium;[4-[2-(2,2-dimethylpropanoyloxy)acetyl]oxyphenyl]-diphenylsulfanium;[4-[4-(2-iodopropanoyloxy)butanoyloxy]phenyl]-diphenylsulfanium;[4-[5-(2-iodopropanoyloxy)pentanoyloxy]phenyl]-diphenylsulfanium;[4-[3-(2-iodopropanoyloxy)propanoyloxy]phenyl]-diphenylsulfanium?
The InChIKey is UOUDWLKCBSZMAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26IO4S.C25H24IO4S.C25H25O4S.C24H22IO4S.C23H16F6IO2S/c1-20(27)26(29)30-19-9-8-14-25(28)31-21-15-17-24(18-16-21)32(22-10-4-2-5-11-22)23-12-6-3-7-13-23;1-19(26)25(28)29-18-8-13-24(27)30-20-14-16-23(17-15-20)31(21-9-4-2-5-10-21)22-11-6-3-7-12-22;1-25(2,3)24(27)28-18-23(26)29-19-14-16-22(17-15-19)30(20-10-6-4-7-11-20)21-12-8-5-9-13-21;1-18(25)24(27)28-17-16-23(26)29-19-12-14-22(15-13-19)30(20-8-4-2-5-9-20)21-10-6-3-7-11-21;1-14(30)21(31)32-17-7-9-19(10-8-17)33(18-5-3-2-4-6-18)20-12-15(22(24,25)26)11-16(13-20)23(27,28)29/h2-7,10-13,15-18,20H,8-9,14,19H2,1H3;2-7,9-12,14-17,19H,8,13,18H2,1H3;4-17H,18H2,1-3H3;2-15,18H,16-17H2,1H3;2-14H,1H3/q5*+1.
What are the key properties of [3,5-bis(trifluoromethyl)phenyl]-[4-(2-iodopropanoyloxy)phenyl]-phenylsulfanium;[4-[2-(2,2-dimethylpropanoyloxy)acetyl]oxyphenyl]-diphenylsulfanium;[4-[4-(2-iodopropanoyloxy)butanoyloxy]phenyl]-diphenylsulfanium;[4-[5-(2-iodopropanoyloxy)pentanoyloxy]phenyl]-diphenylsulfanium;[4-[3-(2-iodopropanoyloxy)propanoyloxy]phenyl]-diphenylsulfanium?
[3,5-bis(trifluoromethyl)phenyl]-[4-(2-iodopropanoyloxy)phenyl]-phenylsulfanium;[4-[2-(2,2-dimethylpropanoyloxy)acetyl]oxyphenyl]-diphenylsulfanium;[4-[4-(2-iodopropanoyloxy)butanoyloxy]phenyl]-diphenylsulfanium;[4-[5-(2-iodopropanoyloxy)pentanoyloxy]phenyl]-diphenylsulfanium;[4-[3-(2-iodopropanoyloxy)propanoyloxy]phenyl]-diphenylsulfanium has a molecular weight of 2661.18 g/mol, XLogP of 30.33, 38 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis(trifluoromethyl)phenyl]-[4-(2-iodopropanoyloxy)phenyl]-phenylsulfanium;[4-[2-(2,2-dimethylpropanoyloxy)acetyl]oxyphenyl]-diphenylsulfanium;[4-[4-(2-iodopropanoyloxy)butanoyloxy]phenyl]-diphenylsulfanium;[4-[5-(2-iodopropanoyloxy)pentanoyloxy]phenyl]-diphenylsulfanium;[4-[3-(2-iodopropanoyloxy)propanoyloxy]phenyl]-diphenylsulfanium is sourced from PubChem (CID 161151895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).